6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine

C26H29ClN2O3 — CID 145319013

IUPAC6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine
SMILESCN(C)C.COc1cncc2c1C1(O)CCC(c3ccccc3)C1(c1ccc(Cl)cc1)O2
InChIInChI=1S/C23H20ClNO3.C3H9N/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16;1-4(2)3/h2-10,13-14,18,26H,11-12H2,1H3;1-3H3
InChIKeyMNVFHOGXYFMDDT-UHFFFAOYSA-N
MW452.98 g/mol
LogP4.97
Rot. Bonds3

About 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine

6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine (PubChem CID 145319013) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine
PubChem CID145319013
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine
SMILESCN(C)C.COc1cncc2c1C1(O)CCC(c3ccccc3)C1(c1ccc(Cl)cc1)O2
InChIInChI=1S/C23H20ClNO3.C3H9N/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16;1-4(2)3/h2-10,13-14,18,26H,11-12H2,1H3;1-3H3
InChIKeyMNVFHOGXYFMDDT-UHFFFAOYSA-N
XLogP4.97
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine with MolForge

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Related Compounds

(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 145318655
N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 145318792
4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine
CID 145318802
(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide
CID 145318839
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891
6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-12-carbonitrile
CID 145319177
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
CID 170732881
4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine
CID 145318885
4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 166777497
N,N-dimethylformamide;10-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-2-ol
CID 145319168
(2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile
CID 161354348
4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine
CID 145318751

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine?
The IUPAC name of 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine (CID 145319013) is 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine.
What is the SMILES notation for 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine?
The canonical SMILES for 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine is CN(C)C.COc1cncc2c1C1(O)CCC(c3ccccc3)C1(c1ccc(Cl)cc1)O2.
What is the InChIKey of 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine?
The InChIKey is MNVFHOGXYFMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3.C3H9N/c1-27-19-13-25-14-20-21(19)22(26)12-11-18(15-5-3-2-4-6-15)23(22,28-20)16-7-9-17(24)10-8-16;1-4(2)3/h2-10,13-14,18,26H,11-12H2,1H3;1-3H3.
What are the key properties of 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine?
6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine has a molecular weight of 452.98 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine is sourced from PubChem (CID 145319013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).